1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile

C20H15N3OS — CID 59198467

IUPAC1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile
SMILESCOc1ccc(CNc2ncc(C#N)c3sc4ccccc4c23)cc1
InChIInChI=1S/C20H15N3OS/c1-24-15-8-6-13(7-9-15)11-22-20-18-16-4-2-3-5-17(16)25-19(18)14(10-21)12-23-20/h2-9,12H,11H2,1H3,(H,22,23)
InChIKeyTVWCPAIPNXKQPM-UHFFFAOYSA-N
MW345.43 g/mol
LogP4.94
Rot. Bonds4

About 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile

1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile (PubChem CID 59198467) has the molecular formula C20H15N3OS and a molecular weight of 345.43 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile
PubChem CID59198467
Molecular FormulaC20H15N3OS
Molecular Weight345.43 g/mol
Exact Mass345.09
IUPAC Name1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile
SMILESCOc1ccc(CNc2ncc(C#N)c3sc4ccccc4c23)cc1
InChIInChI=1S/C20H15N3OS/c1-24-15-8-6-13(7-9-15)11-22-20-18-16-4-2-3-5-17(16)25-19(18)14(10-21)12-23-20/h2-9,12H,11H2,1H3,(H,22,23)
InChIKeyTVWCPAIPNXKQPM-UHFFFAOYSA-N
XLogP4.94
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile?
The IUPAC name of 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile (CID 59198467) is 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile.
What is the SMILES notation for 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile?
The canonical SMILES for 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile is COc1ccc(CNc2ncc(C#N)c3sc4ccccc4c23)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile?
The InChIKey is TVWCPAIPNXKQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N3OS/c1-24-15-8-6-13(7-9-15)11-22-20-18-16-4-2-3-5-17(16)25-19(18)14(10-21)12-23-20/h2-9,12H,11H2,1H3,(H,22,23).
What are the key properties of 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile?
1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile has a molecular weight of 345.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methylamino]-[1]benzothiolo[3,2-c]pyridine-4-carbonitrile is sourced from PubChem (CID 59198467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).